N-(4-aminocyclohexyl)-1-benzylsulfonyl-3-(3-bromobenzoyl)-1,3-diazinane-2-carboxamide

C25H31BrN4O4S — CID 23879217

IUPACN-(4-aminocyclohexyl)-1-benzylsulfonyl-3-(3-bromobenzoyl)-1,3-diazinane-2-carboxamide
SMILESNC1CCC(NC(=O)C2N(C(=O)c3cccc(Br)c3)CCCN2S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C25H31BrN4O4S/c26-20-9-4-8-19(16-20)25(32)29-14-5-15-30(35(33,34)17-18-6-2-1-3-7-18)24(29)23(31)28-22-12-10-21(27)11-13-22/h1-4,6-9,16,21-22,24H,5,10-15,17,27H2,(H,28,31)
InChIKeyWZWIYMFJJHAQKO-UHFFFAOYSA-N
MW563.52 g/mol
LogP2.84
Rot. Bonds6

About N-(4-aminocyclohexyl)-1-benzylsulfonyl-3-(3-bromobenzoyl)-1,3-diazinane-2-carboxamide

N-(4-aminocyclohexyl)-1-benzylsulfonyl-3-(3-bromobenzoyl)-1,3-diazinane-2-carboxamide (PubChem CID 23879217) has the molecular formula C25H31BrN4O4S and a molecular weight of 563.52 g/mol. Its IUPAC name is N-(4-aminocyclohexyl)-1-benzylsulfonyl-3-(3-bromobenzoyl)-1,3-diazinane-2-carboxamide.

Molecular Properties

Compound NameN-(4-aminocyclohexyl)-1-benzylsulfonyl-3-(3-bromobenzoyl)-1,3-diazinane-2-carboxamide
PubChem CID23879217
Molecular FormulaC25H31BrN4O4S
Molecular Weight563.52 g/mol
Exact Mass562.12
IUPAC NameN-(4-aminocyclohexyl)-1-benzylsulfonyl-3-(3-bromobenzoyl)-1,3-diazinane-2-carboxamide
SMILESNC1CCC(NC(=O)C2N(C(=O)c3cccc(Br)c3)CCCN2S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C25H31BrN4O4S/c26-20-9-4-8-19(16-20)25(32)29-14-5-15-30(35(33,34)17-18-6-2-1-3-7-18)24(29)23(31)28-22-12-10-21(27)11-13-22/h1-4,6-9,16,21-22,24H,5,10-15,17,27H2,(H,28,31)
InChIKeyWZWIYMFJJHAQKO-UHFFFAOYSA-N
XLogP2.84
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.52
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-aminocyclohexyl)-1-benzylsulfonyl-3-(3-bromobenzoyl)-1,3-diazinane-2-carboxamide?
The IUPAC name of N-(4-aminocyclohexyl)-1-benzylsulfonyl-3-(3-bromobenzoyl)-1,3-diazinane-2-carboxamide (CID 23879217) is N-(4-aminocyclohexyl)-1-benzylsulfonyl-3-(3-bromobenzoyl)-1,3-diazinane-2-carboxamide.
What is the SMILES notation for N-(4-aminocyclohexyl)-1-benzylsulfonyl-3-(3-bromobenzoyl)-1,3-diazinane-2-carboxamide?
The canonical SMILES for N-(4-aminocyclohexyl)-1-benzylsulfonyl-3-(3-bromobenzoyl)-1,3-diazinane-2-carboxamide is NC1CCC(NC(=O)C2N(C(=O)c3cccc(Br)c3)CCCN2S(=O)(=O)Cc2ccccc2)CC1.
What is the InChIKey of N-(4-aminocyclohexyl)-1-benzylsulfonyl-3-(3-bromobenzoyl)-1,3-diazinane-2-carboxamide?
The InChIKey is WZWIYMFJJHAQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BrN4O4S/c26-20-9-4-8-19(16-20)25(32)29-14-5-15-30(35(33,34)17-18-6-2-1-3-7-18)24(29)23(31)28-22-12-10-21(27)11-13-22/h1-4,6-9,16,21-22,24H,5,10-15,17,27H2,(H,28,31).
What are the key properties of N-(4-aminocyclohexyl)-1-benzylsulfonyl-3-(3-bromobenzoyl)-1,3-diazinane-2-carboxamide?
N-(4-aminocyclohexyl)-1-benzylsulfonyl-3-(3-bromobenzoyl)-1,3-diazinane-2-carboxamide has a molecular weight of 563.52 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminocyclohexyl)-1-benzylsulfonyl-3-(3-bromobenzoyl)-1,3-diazinane-2-carboxamide is sourced from PubChem (CID 23879217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).